9-O-[(5S,6R)-5-(Dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-leucomycin V 2A-Acetate

The Leucomycin V,9-O-[(5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-, 2A-acetate is an organic compound with the formula C₄₅H₇₆N₂O₁₅. The systematic name of this chemical is [5-(4,5-Dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-4-(dimethylamino)-2-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-10-[5-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] acetate. With the CAS registry number 89000-32-8, it is also named as 2'-O-Acetylspiramycin I. The categories of the product are Carbohydrates and Derivatives; Intermediates and Fine Chemicals; Pharmaceuticals. Besides, its molecular weight is 885.094. It is light yellow solid. And it can be used as spiramycin intermediate.

The physical properties of Leucomycin V,9-O-[(5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]-, 2A-acetate are: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 7.4): 1.307; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 2.671; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 28.064; (8)#H bond acceptors: 17; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 16; (11)Polar Surface Area: 201.45 Å²; (12)Index of Refraction: 1.543; (13)Molar Refractivity: 230.294 cm³; (14)Molar Volume: 730.142 cm³; (15)Polarizability: 91.296×10^-24 cm³; (16)Surface Tension: 51.487 dyne/cm; (17)Density: 1.212 g/cm³; (18)Flash Point: 506.493 °C; (19)Enthalpy of Vaporization: 150.838 kJ/mol; (20)Boiling Point: 913.875 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H]1C/C=C/C=C/[C@@H]([C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)OC(=O)C)CC=O)C)OC4CCC(C(O4)C)N(C)C
(2)InChI: InChI=1/C45H76N2O15/c1-25-22-31(20-21-48)40(62-44-42(59-30(6)49)38(47(10)11)39(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)41(54-12)33(50)23-35(51)55-26(2)16-14-13-15-17-34(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,50,52-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27?,28?,29?,31+,32?,33-,34+,36?,37?,38?,39?,40+,41+,42?,43?,44?,45?/m1/s1
(3)InChIKey: RUZGDOQZRIXUGK-ZHQDLFORBG
(4)Std. InChI: InChI=1S/C45H76N2O15/c1-25-22-31(20-21-48)40(62-44-42(59-30(6)49)38(47(10)11)39(28(4)58-44)61-37-24-45(7,53)43(52)29(5)57-37)41(54-12)33(50)23-35(51)55-26(2)16-14-13-15-17-34(25)60-36-19-18-32(46(8)9)27(3)56-36/h13-15,17,21,25-29,31-34,36-44,50,52-53H,16,18-20,22-24H2,1-12H3/b14-13+,17-15+/t25-,26-,27?,28?,29?,31+,32?,33-,34+,36?,37?,38?,39?,40+,41+,42?,43?,44?,45?/m1/s1
(5)Std. InChIKey: RUZGDOQZRIXUGK-ZHQDLFORSA-N